propan-2-yl (2S)-2-[[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate

About propan-2-yl (2S)-2-[[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate (PubChem CID 167307885) has the molecular formula C28H33F3N5O6P and a molecular weight of 623.57 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate.

Molecular Properties

Compound Name	propan-2-yl (2S)-2-[[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate
PubChem CID	167307885
Molecular Formula	C28H33F3N5O6P
Molecular Weight	623.57 g/mol
Exact Mass	623.21
IUPAC Name	propan-2-yl (2S)-2-[[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate
SMILES	CCOCc1nc2c(N)nc3ccccc3c2n1CCO[P@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccc(C(F)(F)F)cc1
InChI	InChI=1S/C28H33F3N5O6P/c1-5-39-16-23-34-24-25(21-8-6-7-9-22(21)33-26(24)32)36(23)14-15-40-43(38,35-18(4)27(37)41-17(2)3)42-20-12-10-19(11-13-20)28(29,30)31/h6-13,17-18H,5,14-16H2,1-4H3,(H2,32,33)(H,35,38)/t18-,43+/m0/s1
InChIKey	WPFFPKIRVMXAKS-HIKAHXCESA-N
XLogP	5.86
TPSA	139.82 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	13
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.57
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'phosphor', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate (CID 167307885) is propan-2-yl (2S)-2-[[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate is CCOCc1nc2c(N)nc3ccccc3c2n1CCO[P@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccc(C(F)(F)F)cc1.

What is the InChIKey of propan-2-yl (2S)-2-[[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate?

The InChIKey is WPFFPKIRVMXAKS-HIKAHXCESA-N. The full InChI is InChI=1S/C28H33F3N5O6P/c1-5-39-16-23-34-24-25(21-8-6-7-9-22(21)33-26(24)32)36(23)14-15-40-43(38,35-18(4)27(37)41-17(2)3)42-20-12-10-19(11-13-20)28(29,30)31/h6-13,17-18H,5,14-16H2,1-4H3,(H2,32,33)(H,35,38)/t18-,43+/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate has a molecular weight of 623.57 g/mol, XLogP of 5.86, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 167307885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).